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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O
Optimized 10
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C2CCC2)[C@@H](O)[C@H]1O
C14H20N5O6P
MolWeight385.12
TPSA165.84
logP-0.77
QED0.51
SAscore4.26
Similarity0.6
Nc1ncnc2c1ncn2[C@H]1[CH][C@H](O)[C@@H](COP(=O)(O)C2C=C2O)O1
C13H15N5O6P
MolWeight368.08
TPSA165.84
logP-1.19
QED0.52
SAscore4.96
Similarity0.46
CCOOCC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
C12H15N5O5
MolWeight309.11
TPSA134.61
logP-0.83
QED0.4
SAscore4.05
Similarity0.44
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)C2CC2)C[C@H]1O
C13H18N5O4P
MolWeight339.11
TPSA136.38
logP-1.18
QED0.68
SAscore4.39
Similarity0.43
Nc1ncnc2c1ncn2[C@@H](O)CP(=O)(O)OP(=O)(O)O
C7H11N5O7P2
MolWeight339.01
TPSA193.91
logP-2.07
QED0.43
SAscore4.11
Similarity0.42
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)c2cccs2)O1
C14H16N5O5PS
MolWeight397.06
TPSA145.61
logP0.05
QED0.53
SAscore4.25
Similarity0.41
Nc1ncnc2c1ncn2[C@@H](COP(=O)(O)OP(=O)(O)C1CC1)C(F)F
C11H15F2N5O6P2
MolWeight413.05
TPSA162.68
logP0.67
QED0.54
SAscore4.52
Similarity0.39
[CH]CCOP(=O)(O)C[C@@H]1CO[CH][C@H](n2cnc3c(N)ncnc32)O1
C13H17N5O5P
MolWeight354.1
TPSA134.61
logP0.24
QED0.72
SAscore5.01
Similarity0.39
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP2(=O)CCO2)O1
C12H16N5O5P
MolWeight341.09
TPSA134.61
logP-0.51
QED0.75
SAscore4.44
Similarity0.37
CCOP(=O)(O)OP(=O)(O)OCc1ccc(-n2cnc3c(N)ncnc32)cc1
C14H17N5O7P2
MolWeight429.06
TPSA171.91
logP1.39
QED0.45
SAscore3.51
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)549.16
???
Molecular Refractivity (MR)98.092
???
Volume376
???
Density1.461
???
pKa3.389
???
Check Acidacid
???
nHA13
???
nHD7
???
nRot8
???
nRing3
???
MaxRing9
???
nHet20
???
fChar0
???
nRig18
???
Flexibility0.444
???
Stereo Centers6
???
TPSA269.9
???
logS-1.803
???
logP-2.76
???
Medicinal Chemistry
QED0.13
???
SAscore4.839
???
SCscore3.74
???
Fsp30.545
???
NPscore1.085
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.5
???
MDCK Permeability-5.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB47.245%
???
VD0.562
???
BBB Penetration-
???
Fu21.600%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.728
???
T1/20.027
???
Toxicity
hERG Blockers+
???
H-HT---
???
DILI--
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.062
???
IGC501.359
???
LC50FM4.287
???
LC50DM5.873
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase--
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE-
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???